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Page 1
RMSD and Symmetry.
Coutsias EA, Wester MJ. Coutsias EA, et al. J Comput Chem. 2019 Jun 5;40(15):1496-1508. doi: 10.1002/jcc.25802. Epub 2019 Mar 3. J Comput Chem. 2019. PMID: 30828834
A kinematic view of loop closure.
Coutsias EA, Seok C, Jacobson MP, Dill KA. Coutsias EA, et al. J Comput Chem. 2004 Mar;25(4):510-28. doi: 10.1002/jcc.10416. J Comput Chem. 2004. PMID: 14735570
Using quaternions to calculate RMSD.
Coutsias EA, Seok C, Dill KA. Coutsias EA, et al. J Comput Chem. 2004 Nov 30;25(15):1849-57. doi: 10.1002/jcc.20110. J Comput Chem. 2004. PMID: 15376254
Scaffold topologies. 1. Exhaustive enumeration up to eight rings.
Pollock SN, Coutsias EA, Wester MJ, Oprea TI. Pollock SN, et al. Among authors: coutsias ea. J Chem Inf Model. 2008 Jul;48(7):1304-10. doi: 10.1021/ci7003412. Epub 2008 Jul 8. J Chem Inf Model. 2008. PMID: 18605680 Free PMC article.
Scaffold topologies. 2. Analysis of chemical databases.
Wester MJ, Pollock SN, Coutsias EA, Allu TK, Muresan S, Oprea TI. Wester MJ, et al. Among authors: coutsias ea. J Chem Inf Model. 2008 Jul;48(7):1311-24. doi: 10.1021/ci700342h. Epub 2008 Jul 8. J Chem Inf Model. 2008. PMID: 18605681 Free PMC article.
LAGUERRE-INTERSECTION METHOD FOR IMPLICIT SOLVATION.
Hummel MH, Yu B, Simmerling C, Coutsias EA. Hummel MH, et al. Among authors: coutsias ea. Int J Comput Geom Appl. 2018 Mar;28(1):1-38. doi: 10.1142/s0218195918500012. Epub 2018 Mar 29. Int J Comput Geom Appl. 2018. PMID: 30853740 Free PMC article.
Crustwater: Modeling Hydrophobic Solvation.
Yadav AK, Bandyopadhyay P, Coutsias EA, Dill KA. Yadav AK, et al. Among authors: coutsias ea. J Phys Chem B. 2022 Aug 18;126(32):6052-6062. doi: 10.1021/acs.jpcb.2c02695. Epub 2022 Aug 4. J Phys Chem B. 2022. PMID: 35926838 Free PMC article.
33 results